2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C23H17F2N3O3S — CID 6535190

IUPAC2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)ccc1OC(F)F
InChIInChI=1S/C23H17F2N3O3S/c1-13-5-4-6-14(2)20(13)28-21(29)19(32-22(28)16(11-26)12-27)10-15-7-8-17(31-23(24)25)18(9-15)30-3/h4-10,23H,1-3H3/b19-10-
InChIKeyVSUYEZKUHKLBIO-GRSHGNNSSA-N
MW453.47 g/mol
LogP3.15
Rot. Bonds5

About 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 6535190) has the molecular formula C23H17F2N3O3S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID6535190
Molecular FormulaC23H17F2N3O3S
Molecular Weight453.47 g/mol
Exact Mass453.10
IUPAC Name2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESCOc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)ccc1OC(F)F
InChIInChI=1S/C23H17F2N3O3S/c1-13-5-4-6-14(2)20(13)28-21(29)19(32-22(28)16(11-26)12-27)10-15-7-8-17(31-23(24)25)18(9-15)30-3/h4-10,23H,1-3H3/b19-10-
InChIKeyVSUYEZKUHKLBIO-GRSHGNNSSA-N
XLogP3.15
TPSA88.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 6535190) is 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is COc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3c(C)cccc3C)c2=O)ccc1OC(F)F.
What is the InChIKey of 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is VSUYEZKUHKLBIO-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H17F2N3O3S/c1-13-5-4-6-14(2)20(13)28-21(29)19(32-22(28)16(11-26)12-27)10-15-7-8-17(31-23(24)25)18(9-15)30-3/h4-10,23H,1-3H3/b19-10-.
What are the key properties of 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 453.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 6535190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).